4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid

C13H20N4O3 — CID 114390593

IUPAC4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)NC(C)c2nncn2C)C1
InChIInChI=1S/C13H20N4O3/c1-7-4-9(10(5-7)13(19)20)12(18)15-8(2)11-16-14-6-17(11)3/h6-10H,4-5H2,1-3H3,(H,15,18)(H,19,20)
InChIKeyTXDMVVNSAOILLL-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.74
Rot. Bonds4

About 4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid

4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 114390593) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID114390593
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)NC(C)c2nncn2C)C1
InChIInChI=1S/C13H20N4O3/c1-7-4-9(10(5-7)13(19)20)12(18)15-8(2)11-16-14-6-17(11)3/h6-10H,4-5H2,1-3H3,(H,15,18)(H,19,20)
InChIKeyTXDMVVNSAOILLL-UHFFFAOYSA-N
XLogP0.74
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54867814
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 64817909
2-cyclopropyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]guanidine
CID 62364865
cis-(1S,2R)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 124859937
2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63780468
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-2-carboxamide
CID 43706300
5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804
6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid
CID 54867805
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
CID 43706301
2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid
CID 82821196
1-(cyclopentanecarbonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
CID 72878892
2,2,2-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63374666

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid (CID 114390593) is 4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid is CC1CC(C(=O)O)C(C(=O)NC(C)c2nncn2C)C1.
What is the InChIKey of 4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is TXDMVVNSAOILLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-7-4-9(10(5-7)13(19)20)12(18)15-8(2)11-16-14-6-17(11)3/h6-10H,4-5H2,1-3H3,(H,15,18)(H,19,20).
What are the key properties of 4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114390593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).